5-[2-[2-(aminomethyl)butylamino]ethyl]-1,3-dihydrobenzimidazol-2-one

C14H22N4O — CID 115251675

IUPAC5-[2-[2-(aminomethyl)butylamino]ethyl]-1,3-dihydrobenzimidazol-2-one
SMILESCCC(CN)CNCCc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C14H22N4O/c1-2-10(8-15)9-16-6-5-11-3-4-12-13(7-11)18-14(19)17-12/h3-4,7,10,16H,2,5-6,8-9,15H2,1H3,(H2,17,18,19)
InChIKeyHLYRCDUNZLJFNJ-UHFFFAOYSA-N
MW262.36 g/mol
LogP0.97
Rot. Bonds7

About 5-[2-[2-(aminomethyl)butylamino]ethyl]-1,3-dihydrobenzimidazol-2-one

5-[2-[2-(aminomethyl)butylamino]ethyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 115251675) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is 5-[2-[2-(aminomethyl)butylamino]ethyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[2-[2-(aminomethyl)butylamino]ethyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID115251675
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Name5-[2-[2-(aminomethyl)butylamino]ethyl]-1,3-dihydrobenzimidazol-2-one
SMILESCCC(CN)CNCCc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C14H22N4O/c1-2-10(8-15)9-16-6-5-11-3-4-12-13(7-11)18-14(19)17-12/h3-4,7,10,16H,2,5-6,8-9,15H2,1H3,(H2,17,18,19)
InChIKeyHLYRCDUNZLJFNJ-UHFFFAOYSA-N
XLogP0.97
TPSA86.70 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[2-[(2-amino-2-methylpropyl)amino]ethyl]-1,3-dihydrobenzimidazol-2-one
CID 115136177
5-[2-[3-(methylamino)propylamino]ethyl]-1,3-dihydrobenzimidazol-2-one
CID 115198026
5-[2-(3-hydroxypropylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 115217079
4-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethylamino]butanenitrile
CID 115231960
N'-[2-(1,3-benzoxazol-6-yl)ethyl]-2-ethylpropane-1,3-diamine
CID 115251673
5-[(2-aminoethylamino)methyl]-1,3-dihydrobenzimidazol-2-one
CID 115195337
5-[(aminomethylamino)methyl]-1,3-dihydrobenzimidazol-2-one
CID 115225769
1-amino-3-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]urea
CID 115192948
1-tert-butyl-3-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]urea
CID 110776173
6-[2-[(3-amino-2-methylpropyl)amino]ethyl]-3H-1,3-benzoxazol-2-one
CID 115198782
2-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylamino]methyl]butanoic acid
CID 115249939
5-(fluoromethyl)-1,3-dihydrobenzimidazol-2-one
CID 70140559

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(aminomethyl)butylamino]ethyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[2-[2-(aminomethyl)butylamino]ethyl]-1,3-dihydrobenzimidazol-2-one (CID 115251675) is 5-[2-[2-(aminomethyl)butylamino]ethyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[2-[2-(aminomethyl)butylamino]ethyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[2-[2-(aminomethyl)butylamino]ethyl]-1,3-dihydrobenzimidazol-2-one is CCC(CN)CNCCc1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 5-[2-[2-(aminomethyl)butylamino]ethyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is HLYRCDUNZLJFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O/c1-2-10(8-15)9-16-6-5-11-3-4-12-13(7-11)18-14(19)17-12/h3-4,7,10,16H,2,5-6,8-9,15H2,1H3,(H2,17,18,19).
What are the key properties of 5-[2-[2-(aminomethyl)butylamino]ethyl]-1,3-dihydrobenzimidazol-2-one?
5-[2-[2-(aminomethyl)butylamino]ethyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 262.36 g/mol, XLogP of 0.97, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(aminomethyl)butylamino]ethyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 115251675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).